(2-bromo-4-fluorophenyl)methyl N'-aminocarbamimidothioate

C8H9BrFN3S — CID 77060205

IUPAC(2-bromo-4-fluorophenyl)methyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCc1ccc(F)cc1Br
InChIInChI=1S/C8H9BrFN3S/c9-7-3-6(10)2-1-5(7)4-14-8(11)13-12/h1-3H,4,12H2,(H2,11,13)
InChIKeyXDWAJLSZEDEKEC-UHFFFAOYSA-N
MW278.15 g/mol
LogP2.01
Rot. Bonds2

About (2-bromo-4-fluorophenyl)methyl N'-aminocarbamimidothioate

(2-bromo-4-fluorophenyl)methyl N'-aminocarbamimidothioate (PubChem CID 77060205) has the molecular formula C8H9BrFN3S and a molecular weight of 278.15 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)methyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)methyl N'-aminocarbamimidothioate
PubChem CID77060205
Molecular FormulaC8H9BrFN3S
Molecular Weight278.15 g/mol
Exact Mass276.97
IUPAC Name(2-bromo-4-fluorophenyl)methyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCc1ccc(F)cc1Br
InChIInChI=1S/C8H9BrFN3S/c9-7-3-6(10)2-1-5(7)4-14-8(11)13-12/h1-3H,4,12H2,(H2,11,13)
InChIKeyXDWAJLSZEDEKEC-UHFFFAOYSA-N
XLogP2.01
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl)methyl N'-aminocarbamimidothioate?
The IUPAC name of (2-bromo-4-fluorophenyl)methyl N'-aminocarbamimidothioate (CID 77060205) is (2-bromo-4-fluorophenyl)methyl N'-aminocarbamimidothioate.
What is the SMILES notation for (2-bromo-4-fluorophenyl)methyl N'-aminocarbamimidothioate?
The canonical SMILES for (2-bromo-4-fluorophenyl)methyl N'-aminocarbamimidothioate is NN=C(N)SCc1ccc(F)cc1Br.
What is the InChIKey of (2-bromo-4-fluorophenyl)methyl N'-aminocarbamimidothioate?
The InChIKey is XDWAJLSZEDEKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFN3S/c9-7-3-6(10)2-1-5(7)4-14-8(11)13-12/h1-3H,4,12H2,(H2,11,13).
What are the key properties of (2-bromo-4-fluorophenyl)methyl N'-aminocarbamimidothioate?
(2-bromo-4-fluorophenyl)methyl N'-aminocarbamimidothioate has a molecular weight of 278.15 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl)methyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77060205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).